4-(1-oxa-4,8-diazaspiro[4.5]decan-8-ylsulfonyl)benzonitrile

C14H17N3O3S — CID 59565037

IUPAC4-(1-oxa-4,8-diazaspiro[4.5]decan-8-ylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC3(CC2)NCCO3)cc1
InChIInChI=1S/C14H17N3O3S/c15-11-12-1-3-13(4-2-12)21(18,19)17-8-5-14(6-9-17)16-7-10-20-14/h1-4,16H,5-10H2
InChIKeyJXWSBIKXWXADBA-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.66
Rot. Bonds2

About 4-(1-oxa-4,8-diazaspiro[4.5]decan-8-ylsulfonyl)benzonitrile

4-(1-oxa-4,8-diazaspiro[4.5]decan-8-ylsulfonyl)benzonitrile (PubChem CID 59565037) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-(1-oxa-4,8-diazaspiro[4.5]decan-8-ylsulfonyl)benzonitrile.

Molecular Properties

Compound Name4-(1-oxa-4,8-diazaspiro[4.5]decan-8-ylsulfonyl)benzonitrile
PubChem CID59565037
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name4-(1-oxa-4,8-diazaspiro[4.5]decan-8-ylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC3(CC2)NCCO3)cc1
InChIInChI=1S/C14H17N3O3S/c15-11-12-1-3-13(4-2-12)21(18,19)17-8-5-14(6-9-17)16-7-10-20-14/h1-4,16H,5-10H2
InChIKeyJXWSBIKXWXADBA-UHFFFAOYSA-N
XLogP0.66
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-oxa-4,8-diazaspiro[4.5]decan-8-ylsulfonyl)benzonitrile?
The IUPAC name of 4-(1-oxa-4,8-diazaspiro[4.5]decan-8-ylsulfonyl)benzonitrile (CID 59565037) is 4-(1-oxa-4,8-diazaspiro[4.5]decan-8-ylsulfonyl)benzonitrile.
What is the SMILES notation for 4-(1-oxa-4,8-diazaspiro[4.5]decan-8-ylsulfonyl)benzonitrile?
The canonical SMILES for 4-(1-oxa-4,8-diazaspiro[4.5]decan-8-ylsulfonyl)benzonitrile is N#Cc1ccc(S(=O)(=O)N2CCC3(CC2)NCCO3)cc1.
What is the InChIKey of 4-(1-oxa-4,8-diazaspiro[4.5]decan-8-ylsulfonyl)benzonitrile?
The InChIKey is JXWSBIKXWXADBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c15-11-12-1-3-13(4-2-12)21(18,19)17-8-5-14(6-9-17)16-7-10-20-14/h1-4,16H,5-10H2.
What are the key properties of 4-(1-oxa-4,8-diazaspiro[4.5]decan-8-ylsulfonyl)benzonitrile?
4-(1-oxa-4,8-diazaspiro[4.5]decan-8-ylsulfonyl)benzonitrile has a molecular weight of 307.38 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxa-4,8-diazaspiro[4.5]decan-8-ylsulfonyl)benzonitrile is sourced from PubChem (CID 59565037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).